(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one

C15H22N2O2S — CID 155229480

IUPAC(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one
SMILESN[C@@H](CSc1ccccc1)CC(=O)N1CCC(O)CC1
InChIInChI=1S/C15H22N2O2S/c16-12(11-20-14-4-2-1-3-5-14)10-15(19)17-8-6-13(18)7-9-17/h1-5,12-13,18H,6-11,16H2/t12-/m1/s1
InChIKeyPWVVETRHNNCZPG-GFCCVEGCSA-N
MW294.42 g/mol
LogP1.48
Rot. Bonds5

About (3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one

(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one (PubChem CID 155229480) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one
PubChem CID155229480
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one
SMILESN[C@@H](CSc1ccccc1)CC(=O)N1CCC(O)CC1
InChIInChI=1S/C15H22N2O2S/c16-12(11-20-14-4-2-1-3-5-14)10-15(19)17-8-6-13(18)7-9-17/h1-5,12-13,18H,6-11,16H2/t12-/m1/s1
InChIKeyPWVVETRHNNCZPG-GFCCVEGCSA-N
XLogP1.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 62941753
(3R)-1-(4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)-3-phenylpropan-1-one
CID 25279572
1-[(3R)-3-amino-4-phenylsulfanylbutyl]azetidin-3-ol
CID 71503886
1-(4-aminopiperidin-1-yl)-3,3-diphenylpropan-1-one
CID 28804060
1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 79029544
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl] benzoate
CID 14033062
(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one;1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-ol;5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-(hydroxymethyl)pentanedioate;5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3R)-3-(phenylsulfanylmethyl)pentanedioate;(2R)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(3S)-5-(9H-fluoren-9-ylmethoxy)-5-oxo-3-(phenylsulfanylmethyl)pentanoic acid;9H-fluoren-9-ylmethyl N-[4-(4-hydroxypiperidin-1-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 159236480
4-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217247
4-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 63323919
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one?
The IUPAC name of (3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one (CID 155229480) is (3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one.
What is the SMILES notation for (3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one?
The canonical SMILES for (3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one is N[C@@H](CSc1ccccc1)CC(=O)N1CCC(O)CC1.
What is the InChIKey of (3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one?
The InChIKey is PWVVETRHNNCZPG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O2S/c16-12(11-20-14-4-2-1-3-5-14)10-15(19)17-8-6-13(18)7-9-17/h1-5,12-13,18H,6-11,16H2/t12-/m1/s1.
What are the key properties of (3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one?
(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one has a molecular weight of 294.42 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one is sourced from PubChem (CID 155229480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).